Detailed information for compound 1195664

Basic information

Technical information
  • TDR Targets ID: 1195664
  • Name: 2-[5-bromo-4-[(cyclooctylamino)methyl]-2-meth oxyphenoxy]ethanol hydrochloride
  • MW: 422.785 | Formula: C18H29BrClNO3
  • H donors: 2 H acceptors: 1 LogP: 4.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cc(Br)c(cc1OC)CNC1CCCCCCC1.Cl
  • InChi: 1S/C18H28BrNO3.ClH/c1-22-17-11-14(16(19)12-18(17)23-10-9-21)13-20-15-7-5-3-2-4-6-8-15;/h11-12,15,20-21H,2-10,13H2,1H3;1H
  • InChiKey: AEALNPBWHFBWSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-bromo-4-[(cyclooctylamino)methyl]-2-methoxy-phenoxy]ethanol hydrochloride
  • MLS001007923
  • SMR000498506
  • 2-{5-bromo-4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}ethanol hydrochloride

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.049 0.4551
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.103 0.1278
Brugia malayi Pre-SET motif family protein 0.0208 0.8761 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0141 0.0188
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.4999 0.5702
Trichomonas vaginalis set domain proteins, putative 0.0236 1 1
Loa Loa (eye worm) Smad1 0.0008 0.0141 0.0152
Echinococcus granulosus geminin 0.0169 0.7094 1
Plasmodium vivax SET domain protein, putative 0.003 0.1077 1
Schistosoma mansoni hypothetical protein 0.0169 0.7094 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.1077 0.1346
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0218 0.1959
Brugia malayi Pre-SET motif family protein 0.003 0.1077 0.1086
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0141 0.0152
Brugia malayi MH2 domain containing protein 0.0119 0.4936 0.5563
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0218 0.0239
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0218 0.011
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0218 0.011
Schistosoma mansoni DNA helicase recq1 0.001 0.0218 0.0296
Schistosoma mansoni Smad4 0.0008 0.0141 0.0188
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1077 0.1509
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0482 0.4431
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.4936 0.563
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0218 0.1959
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0343 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0218 0.011
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.4936 0.563
Schistosoma mansoni smad1 5 8 and 0.0008 0.0141 0.0188
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.1077 0.1509
Loa Loa (eye worm) hypothetical protein 0.001 0.0218 0.0239
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0343 0.5
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0825 0.0984
Loa Loa (eye worm) RecQ helicase 0.0024 0.0825 0.0933
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.1077 0.1346
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1077 0.1509
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0218 0.0089
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0825 0.0794
Schistosoma mansoni smad 0.0008 0.0141 0.0188
Schistosoma mansoni smad1 5 8 and 0.0008 0.0141 0.0188
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0825 0.0499
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0218 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.1077 0.1346
Schistosoma mansoni DNA helicase recq5 0.001 0.0218 0.0296
Schistosoma mansoni smad1 5 8 and 0.0008 0.0141 0.0188
Schistosoma mansoni hypothetical protein 0.0169 0.7094 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0608 0.0846
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1077 0.1509
Echinococcus granulosus bloom syndrome protein 0.0024 0.0825 0.0984
Loa Loa (eye worm) hypothetical protein 0.003 0.1077 0.1221
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0141 0.0152
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.1077 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0343 0.5
Echinococcus multilocularis geminin 0.0169 0.7094 1
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0008 0.0241
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0218 0.0089
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.07 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0218 0.011
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.8761 1
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.0008 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0825 0.0499

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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